RbPdBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998174 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

RbPdBr3

MP-ID

mp-998174

Elements

Sites

Density

4.8345

g/cm³

Volume

148.25

Å³

Cell a

5.2962

Cell b

5.2922

Cell c

5.2891

α Angle

90.04

β Angle

89.98

γ Angle

90.01

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.74	5.2962	32.8	(1,0,0)
16.75	5.2922	32.7	(0,1,0)
16.76	5.2891	32.7	(0,0,1)
23.77	3.7439	16.4	(1,-1,0)
23.77	3.7432	16.4	(1,1,0)
23.77	3.7431	16.4	(1,0,1)
23.78	3.7425	16.4	(0,1,-1)
23.78	3.7418	16.4	(1,0,-1)
23.79	3.7397	16.3	(0,1,1)
29.21	3.0570	38.6	(1,-1,1)
29.22	3.0558	38.5	(1,1,-1)
29.23	3.0550	38.5	(1,1,1)
29.24	3.0547	38.5	(1,-1,-1)
33.85	2.6481	100.0	(2,0,0)
33.88	2.6461	99.7	(0,2,0)
33.90	2.6445	99.5	(0,0,2)
37.99	2.3684	4.0	(2,-1,0)
37.99	2.3682	4.1	(2,0,1)
38.00	2.3680	4.0	(2,1,0)
38.01	2.3676	4.0	(2,0,-1)
38.01	2.3673	4.0	(1,-2,0)
38.01	2.3672	4.1	(0,2,-1)
38.02	2.3669	4.0	(1,2,0)
38.03	2.3663	4.1	(0,1,-2)

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Energy Properties

Formation Energy/atom

-1.22109

eV/atom

Energy/atom

-3.43534

eV/atom

Energy above Hull

0.0072

eV/atom

Uncorrected Energy

-3.1149

eV/atom

Volume/atom

29.65

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8337

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.529

Family

Br-rich Multi-Component

Matrix Element

Br · 0.600

Related Tasks

Related computation task IDs (1)

aaaegbzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998174

Reference Citation

The crystal structure and related material properties of RbPdBr3 were obtained from the Materials Project database (MP-ID: mp-998174, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_RbPdBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29620136
_cell_length_b   5.29223208
_cell_length_c   5.28907687
_cell_angle_alpha   90.04296173
_cell_angle_beta   89.97922295
_cell_angle_gamma   90.01098389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbPdBr3
_chemical_formula_sum   'Rb1 Pd1 Br3'
_cell_volume   148.24603630
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.00069800  0.00101700  0.99366700  1.0
  Pd  Pd1  1  0.49940100  0.49589100  0.48491900  1.0
  Br  Br2  1  0.99937400  0.49602400  0.48729900  1.0
  Br  Br3  1  0.50195900  0.50104600  0.98533100  1.0
  Br  Br4  1  0.49856800  0.99602000  0.48878100  1.0

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